3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide

C9H10O3S — CID 163856276

IUPAC3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide
SMILESO=S1(=O)OC2C34CC3C3CC1C24C3
InChIInChI=1S/C9H10O3S/c10-13(11)6-1-4-2-9(6)7(12-13)8(9)3-5(4)8/h4-7H,1-3H2
InChIKeyOYOPTDGRYYHHSP-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.51
Rot. Bonds

About 3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide

3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide (PubChem CID 163856276) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide.

Molecular Properties

Compound Name3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide
PubChem CID163856276
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide
SMILESO=S1(=O)OC2C34CC3C3CC1C24C3
InChIInChI=1S/C9H10O3S/c10-13(11)6-1-4-2-9(6)7(12-13)8(9)3-5(4)8/h4-7H,1-3H2
InChIKeyOYOPTDGRYYHHSP-UHFFFAOYSA-N
XLogP0.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

7,9-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59623155
(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate
CID 158876554
9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 155094464
CID 162782197
CID 162782197
5-ethyl-3,3a-dimethyl-3,5,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide
CID 147494307
(7-ethyl-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl)methyl acetate
CID 88581097
2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate
CID 147937762
2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 59215509
2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 129013964
1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 140655045
(4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide
CID 99975491
(1,2-dimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-7-yl)methanol
CID 118104085

Frequently Asked Questions

What is the IUPAC name of 3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide?
The IUPAC name of 3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide (CID 163856276) is 3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide.
What is the SMILES notation for 3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide?
The canonical SMILES for 3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide is O=S1(=O)OC2C34CC3C3CC1C24C3.
What is the InChIKey of 3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide?
The InChIKey is OYOPTDGRYYHHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c10-13(11)6-1-4-2-9(6)7(12-13)8(9)3-5(4)8/h4-7H,1-3H2.
What are the key properties of 3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide?
3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide has a molecular weight of 198.24 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-4λ6-thiapentacyclo[5.3.1.01,5.02,10.08,10]undecane 4,4-dioxide is sourced from PubChem (CID 163856276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).